3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid

C13H6Cl2N2O4S — CID 169354718

IUPAC3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid
SMILESO=C=Nc1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12
InChIInChI=1S/C13H6Cl2N2O4S/c14-6-1-8-9-2-7(15)4-11(22(19,20)21)13(9)17-12(8)10(3-6)16-5-18/h1-4,17H,(H,19,20,21)
InChIKeyORXCGXWXQYNDLN-UHFFFAOYSA-N
MW357.17 g/mol
LogP3.84
Rot. Bonds2

About 3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid

3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid (PubChem CID 169354718) has the molecular formula C13H6Cl2N2O4S and a molecular weight of 357.17 g/mol. Its IUPAC name is 3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid.

Molecular Properties

Compound Name3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid
PubChem CID169354718
Molecular FormulaC13H6Cl2N2O4S
Molecular Weight357.17 g/mol
Exact Mass355.94
IUPAC Name3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid
SMILESO=C=Nc1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12
InChIInChI=1S/C13H6Cl2N2O4S/c14-6-1-8-9-2-7(15)4-11(22(19,20)21)13(9)17-12(8)10(3-6)16-5-18/h1-4,17H,(H,19,20,21)
InChIKeyORXCGXWXQYNDLN-UHFFFAOYSA-N
XLogP3.84
TPSA99.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid?
The IUPAC name of 3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid (CID 169354718) is 3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid.
What is the SMILES notation for 3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid?
The canonical SMILES for 3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid is O=C=Nc1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12.
What is the InChIKey of 3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid?
The InChIKey is ORXCGXWXQYNDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2N2O4S/c14-6-1-8-9-2-7(15)4-11(22(19,20)21)13(9)17-12(8)10(3-6)16-5-18/h1-4,17H,(H,19,20,21).
What are the key properties of 3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid?
3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid has a molecular weight of 357.17 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-8-isocyanato-9H-carbazole-1-sulfonic acid is sourced from PubChem (CID 169354718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).